(2Z)-2-[5-[(4-bromophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-piperidin-1-ylpropanenitrile
Formula:C24H22N3O2BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(2Z)-2-[5-[(4-bromophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-piperidin-1-ylpropanenitrile is not a drug-like molecule.
| MolName | (2Z)-2-[5-[(4-bromophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-piperidin-1-ylpropanenitrile |
| MolecularFormula | C24H22N3O2BrS |
| Smiles | N#C/C(/C(N1CCCCC1)=O)=C(\N1c2ccccc2)/SC(Cc(cc2)ccc2Br)C1=O |
| InChI | InChI=1S/C24H22BrN3O2S/c25-18-11-9-17(10-12-18)15-21-23(30)28(19-7-3-1-4-8-19)24(31-21)20(16-26)22(29)27-13-5-2-6-14-27/h1,3-4,7-12,21H,2,5-6,13-15H2/t21-/m0/s1 |
| InChIK | YJZKRPXAGWIEHK-NRFANRHFSA-N |
| TotalMolweight | 496.428 |
| Molweight | 496.428 |
| MonoisotopicMass | 495.061608 |
| CLogP | 5.1311 |
| CLogS | -5.735 |
| H Acceptors | 5 |
| TotalSurfaceArea | 337.93 |
| Relative PSA | 0.19007 |
| PolarSurfaceArea | 89.71 |
| Druglikeness | -1.7851 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 6 |
| Amides | 2 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (2Z)-2-[5-[(4-bromophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-piperidin-1-ylpropanenitrile | 2 - (2Z)-2-[5-[(4-bromophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-piperidin-1-ylpropanenitrile
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